1-(2,3-dihydroxypropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 307764
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(O)CO
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(CO)O
• InChI: InChI=1S/C9H14N2O3/c1-6-3-7(2)11(9(14)10-6)4-8(13)5-12/h3,8,12-13H,4-5H2,1-2H3
• InChIKey: JSVRIEDMQNZBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydroxypropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-(2,3-dihydroxypropyl)-4,6-dimethylpyrimidin-2(1H)-one

Database IDs

• CAS Number: 88544-94-9
• MDL Number: MFCD08691664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2850199
• LogD (pH = 7.4): -1.2850196
• Log P: -1.2850195
• Molar Refractivity: 52.5259 cm^3
• Polarizability: 19.575327 Å^3
• Polar Surface Area: 73.13 Å^2